ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C33H28ClNO5S — CID 137121047

About ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137121047) has the molecular formula C33H28ClNO5S and a molecular weight of 586.11 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• PubChem CID: 137121047
• Molecular Formula: C33H28ClNO5S
• Molecular Weight: 586.11 g/mol
• Exact Mass: 585.14
• IUPAC Name: ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OCC)c2)S/C1=N\c1ccccc1
• InChI: InChI=1S/C33H28ClNO5S/c1-3-38-27-18-22(17-26(34)31(27)40-20-21-14-15-23-10-8-9-11-24(23)16-21)19-28-30(36)29(33(37)39-4-2)32(41-28)35-25-12-6-5-7-13-25/h5-19,36H,3-4,20H2,1-2H3/b28-19-,35-32-
• InChIKey: VNGDAZCRLOPGNO-LABFQBTQSA-N
• XLogP: 8.66
• TPSA: 77.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.11
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137121047) is ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OCC)c2)S/C1=N\c1ccccc1.

What is the InChIKey of ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The InChIKey is VNGDAZCRLOPGNO-LABFQBTQSA-N. The full InChI is InChI=1S/C33H28ClNO5S/c1-3-38-27-18-22(17-26(34)31(27)40-20-21-14-15-23-10-8-9-11-24(23)16-21)19-28-30(36)29(33(37)39-4-2)32(41-28)35-25-12-6-5-7-13-25/h5-19,36H,3-4,20H2,1-2H3/b28-19-,35-32-.

What are the key properties of ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 586.11 g/mol, XLogP of 8.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137121047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).